2,5,8,11-Tetraoxadodecane

Introduction

CAS No. :	112-49-2	MDL No. :	MFCD00008504
Formula :	C8H18O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YFNKIDBQEZZDLK-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	8189
Synonyms :		Chemical Name :	2,5,8,11-Tetraoxadodecane

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.91
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	0.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.03
Solubility :	166.0 mg/ml ; 0.934 mol/l
Class :	Very soluble
Log S (Ali) :	0.2
Solubility :	284.0 mg/ml ; 1.59 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.61 mg/ml ; 0.00906 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.44

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P264-P280-P305+P351+P338-P308+P313-P337+P313-P405-P501	UN#:	N/A
Hazard Statements:	H319-H360	Packing Group:	N/A
GHS Pictogram:

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